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[ CAS No. 847170-51-8 ] {[proInfo.proName]}

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Chemical Structure| 847170-51-8
Chemical Structure| 847170-51-8
Structure of 847170-51-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 847170-51-8 ]

CAS No. :847170-51-8 MDL No. :MFCD08275686
Formula : C15H13ClN2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :LEQSFEFOQFAWKA-UHFFFAOYSA-N
M.W : 352.79 Pubchem ID :7938498
Synonyms :

Calculated chemistry of [ 847170-51-8 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 92.88
TPSA : 91.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 3.48
Log Po/w (WLOGP) : 4.09
Log Po/w (MLOGP) : 2.09
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 2.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.41
Solubility : 0.0138 mg/ml ; 0.0000391 mol/l
Class : Moderately soluble
Log S (Ali) : -5.09
Solubility : 0.0029 mg/ml ; 0.00000821 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.96
Solubility : 0.00386 mg/ml ; 0.0000109 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 847170-51-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 847170-51-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 847170-51-8 ]
  • Downstream synthetic route of [ 847170-51-8 ]

[ 847170-51-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 635-46-1 ]
  • [ 97-08-5 ]
  • [ 847170-51-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 3, p. 273 - 275
[2] Patent: EP1847541, 2007, A1, . Location in patent: Page/Page column 62
[3] Patent: EP1939204, 2008, A1, . Location in patent: Page/Page column 15
[4] Patent: EP2143724, 2010, A1, . Location in patent: Page/Page column 24-25
  • 2
  • [ 847170-51-8 ]
  • [ 847171-51-1 ]
Reference: [1] Patent: EP1847541, 2007, A1, . Location in patent: Page/Page column 63
[2] Patent: EP1939204, 2008, A1, . Location in patent: Page/Page column 15
[3] Patent: EP2143724, 2010, A1, . Location in patent: Page/Page column 24-25
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